CID 44559738

Chembl444489

Structural Information

Molecular Formula
C30H34O17
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)OC(=O)C)O)C5=CC(=C(C=C5)O)O)O)O)O
InChI
InChI=1S/C30H34O17/c1-9-18(34)22(38)23(39)29(42-9)47-28-21(37)17-15(45-25(28)12-5-6-13(32)14(33)7-12)8-16(26(41-4)20(17)36)46-30-24(40)27(44-11(3)31)19(35)10(2)43-30/h5-10,18-19,22-24,27,29-30,32-36,38-40H,1-4H3/t9-,10-,18-,19-,22+,23+,24+,27+,29-,30-/m0/s1
InChIKey
GZZWBJBTMBMOPQ-PZECUPBOSA-N
Compound name
[(2S,3R,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

666.1796 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.18688 248.0
[M+Na]+ 689.16882 251.9
[M-H]- 665.17232 245.4
[M+NH4]+ 684.21342 249.8
[M+K]+ 705.14276 245.8
[M+H-H2O]+ 649.17686 241.4
[M+HCOO]- 711.17780 251.5
[M+CH3COO]- 725.19345 255.3
[M+Na-2H]- 687.15427 272.4
[M]+ 666.17905 259.4
[M]- 666.18015 259.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.